| B_2-AgMg金属间化合物点缺陷行为的理论研究 |
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| 引用本文： | 郝志强,李辉,姚建刚,尹登峰.B_2-AgMg金属间化合物点缺陷行为的理论研究[J].原子与分子物理学报,2020,37(4):611-617. |
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| 作者姓名： | 郝志强 李辉 姚建刚 尹登峰 |
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| 作者单位： | 烟台南山学院 |
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| 基金项目： | 高等学校优秀青年教师教学、科研奖励基金 |
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| 摘 要： | 运用密度泛函理论研究了B_2-AgMg金属间化合物中Mg原子空位,反位和Al原子空位,反位缺陷对AgMg热力学性能的影响.结果表明:Mg和Ag反位缺陷由于与周围原子形成典型的共价键而更易于形成.这四种缺陷的出现,破坏了晶体的有序结构,导致了B_2-AgMg金属间化合物的硬度,脆性以及德拜温度出现了不同程度的降低.
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| 关 键 词： | AgMg金属间化合物 点缺陷 弹性常数 热学性能 |
| 收稿时间： | 2019/11/3 0:00:00 |
| 修稿时间： | 2019/12/3 0:00:00 |
Theoretical study of point defective behaviors for intermetallic B2-AgMg |
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| Hao Zhi-Qiang,Li Hui,Yao Jian-Gang and Yin Deng-Feng.Theoretical study of point defective behaviors for intermetallic B2-AgMg[J].Journal of Atomic and Molecular Physics,2020,37(4):611-617. |
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| Authors: | Hao Zhi-Qiang Li Hui Yao Jian-Gang and Yin Deng-Feng |
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| Institution: | Yantai Nanshan University |
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| Abstract: | The effects of Mg vacancy, Ag vacancy, Mg anti-site and Ag anti-site point defects on the elastic and thermal properties of B2 -AgMg intermetallic compound were investigated by the first-principle pseudopotential plane-wave calculations. The results show that Mg anti-site and Ag anti-site can easily form in B2 -AgMg. The appearance of these four point defects tends to decrease the hardness, brittleness and Debye temperature of B2 -AgMg intermetallic due to the breaking of the ordered structure. |
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| Keywords: | B2-AgMg intermetallics point defect elastic constant thermal property |
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